Azinphos-methyl_CONF4_gas

Title:	Azinphos-methyl_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387389
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H12N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Azinphos-methyl_CONF4_gas
S	-1.618722	-1.405186	0.573856
S	-2.766999	0.930132	-1.632180
P	-2.750728	0.339524	0.195853
O	-2.374590	1.392450	1.322954
O	-4.142264	-0.137896	0.830620
O	2.124406	-2.412772	-1.056014
N	0.775255	-0.665369	-0.491729
N	0.558590	0.585187	-0.068613
N	1.500490	1.347469	0.215689
C	3.114963	-0.381442	-0.331218
C	-0.442833	-1.393841	-0.793308
C	2.015534	-1.274135	-0.665297
C	2.806424	0.907922	0.096821
C	4.443718	-0.789941	-0.436097
C	3.830419	1.799260	0.425542
C	5.448844	0.094934	-0.110579
C	5.140674	1.389185	0.320591
C	-1.618023	2.577770	1.099163
C	-4.968874	-1.049202	0.120496
H	-0.926043	-0.965379	-1.673261
H	-0.173853	-2.425691	-0.999693
H	4.666766	-1.793163	-0.772287
H	3.570283	2.795568	0.755873
H	6.483207	-0.211027	-0.189883
H	5.939772	2.073436	0.572255
H	-1.509397	2.794915	0.036953
H	-0.630728	2.468864	1.541295
H	-2.149175	3.396589	1.581057
H	-5.247331	-0.649347	-0.855526
H	-5.862946	-1.192207	0.722313
H	-4.474063	-2.012905	-0.017286

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.803325
S1	P3	2.113844
S2	P3	1.921142
P3	O5	1.602258
P3	O4	1.587605
O4	C18	1.423889
O5	C19	1.420577
O6	C12	1.208721
N7	C12	1.392485
N7	N8	1.337857
N7	C11	1.450986
N8	N9	1.244619
N9	C13	1.383038
C10	C14	1.394081
C10	C12	1.455079
C10	C13	1.393152
C11	H21	1.086121
C11	H20	1.091508
C13	C15	1.396820
C14	C16	1.378131
C14	H22	1.081309
C15	C17	1.376933
C15	H23	1.081397
C16	C17	1.398557
C16	H24	1.081577
C17	H25	1.081708
C18	H28	1.088489
C18	H27	1.087241
C18	H26	1.089606
C19	H31	1.092037
C19	H30	1.087198
C19	H29	1.090890

Total SCF energy

	Value	Units
Total Energy	-1916.10056291	Eh
Nuclear Repulsion	1924.70439493	Eh
Electronic Energy	-3840.80495785	Eh
One Electron Energy	-6461.90795023	Eh
Two Electron Energy	2621.10299238	Eh
Potential Energy	-3827.01241673	Eh
Kinetic Energy	1910.91185382	Eh
Virial Ratio	2.00271531
Dispersion correction	-0.014483128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.86953	-1.71944	1.15009
y	3.01587	-2.69003	0.32584
z	1.10714	-0.75080	0.35634
μ [Debye]			3.17049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.10056291	Eh
Final Single Point Energy	-1916.11504604
Nuclear Repulsion	1924.70439493	Eh
Dispersion correction	-0.014483128	Eh

Report data

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